UNT researcher laying foundation for discovery of new materials

Monday, May 14, 2012

DENTON (UNT), Texas -- Scientists have been mapping the genomes of organisms for decades, but now a team of researchers has begun the process of mapping the "genes" of materials in an effort to simplify the process of identifying novel materials.

Dr. Marco Buongiorno Nardelli, professor of physics and chemistry at the University of North Texas, and his collaborators at Duke University developed complex algorithms to log the property descriptors, which he compared to the genes of a living organism, for a wide range of materials. The properties are stored in a database, known as AFLOWLIB.ORG, which already contains information on more than 170,000 materials.

The creation of the database allows researchers to search for material combinations that are robust, meaning that they would be stable when combined and could be produced efficiently. The team used the database to identify 28 topological insulators, man-made crystals that are able to conduct electrical current on their surfaces, while acting as insulators throughout the interior of the crystal.

Some of the topological insulators identified by the database had been previously discovered through time-consuming trial and error experiments; however, one class of topological insulators known as ternary halides had not been discovered previously. Buongiorno Nardelli says the ability to identify potential new materials in a less expensive and timely manner will help speed up the creation of new materials for high-tech applications, like cell phones and computers.

"Topological insulators may be the next step above graphene, the material currently used in semiconductors and other quantum devices," said Buongiorno Nardelli. "We hope to identify materials made up of elements that are abundant in the earth's crust, so that they can be easily produced at a low cost and still have higher performance capabilities than the materials currently available in the marketplace."

Buongiorno Nardelli and Stefano Curtarolo, professor of mechanical engineering and materials science and physics at Duke and director of the Duke Center for Materials Genomics, designed and oversaw the project. Kesong Yang, a post-doctoral fellow in Curtarolo's laboratory, performed the calculations.

The team's research is funded by the Office of Navy Research and the National Science Foundation. The findings recently were reported online in the journal Nature Materials. The paper is available online.

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